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CAS 1063733-25-4 2-Pyridinecarboxylic acid, 5-(chlorosulfonyl)-, methyl ester molecular structure lightbox
CAS RN: 1063733-25-4

2-Pyridinecarboxylic acid, 5-(chlorosulfonyl)-, methyl ester

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  • Product code: starshine_CAS1063733-25-4
  • Purity/Analytical Methods: >99.0%
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1063733-25-4 / methyl 5-chlorosulfonylpyridine-2-carboxylate

methyl 5-(chlorosulfonyl)pyridine-2-carboxylate | RefChem:816755 | 854-095-6

Standard CAS: 1063733-25-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1063733-25-4
Multi CAS
No
Molecular Formula
C7H6ClNO4S
Molecular Weight
235.650000
Exact Mass
234.970607
SMILES
COC(=O)C1=NC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H6ClNO4S/c1-13-7(10)6-3-2-5(4-9-6)14(8,11)12/h2-4H,1H3
InChIKey
KNWRLXXUWDOFIN-UHFFFAOYSA-N
Synonyms
methyl 5-(chlorosulfonyl)pyridine-2-carboxylate RefChem:816755 854-095-6 Methyl 5-(chlorosulfonyl)picolinate methyl 5-chlorosulfonylpyridine-2-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
48.62
TPSA
73.33

LogP / Solubility

WLOGP
0.8
MLOGP
0.7
XLogP3
1.1
Consensus LogP
0.87
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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